4-[4-bromo-3-(2,2-dimethylbutanoyloxy)benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate

C19H14BrF4O7S- — CID 176607339

IUPAC4-[4-bromo-3-(2,2-dimethylbutanoyloxy)benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate
SMILESCCC(C)(C)C(=O)Oc1cc(C(=O)Oc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)ccc1Br
InChIInChI=1S/C19H15BrF4O7S/c1-4-19(2,3)18(26)30-10-7-8(5-6-9(10)20)17(25)31-15-11(21)13(23)16(32(27,28)29)14(24)12(15)22/h5-7H,4H2,1-3H3,(H,27,28,29)/p-1
InChIKeyXHOJKRXVWASSFG-UHFFFAOYSA-M
MW542.28 g/mol
LogP4.47
Rot. Bonds6

About 4-[4-bromo-3-(2,2-dimethylbutanoyloxy)benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate

4-[4-bromo-3-(2,2-dimethylbutanoyloxy)benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate (PubChem CID 176607339) has the molecular formula C19H14BrF4O7S- and a molecular weight of 542.28 g/mol. Its IUPAC name is 4-[4-bromo-3-(2,2-dimethylbutanoyloxy)benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate.

Molecular Properties

Compound Name4-[4-bromo-3-(2,2-dimethylbutanoyloxy)benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate
PubChem CID176607339
Molecular FormulaC19H14BrF4O7S-
Molecular Weight542.28 g/mol
Exact Mass540.96
IUPAC Name4-[4-bromo-3-(2,2-dimethylbutanoyloxy)benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate
SMILESCCC(C)(C)C(=O)Oc1cc(C(=O)Oc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)ccc1Br
InChIInChI=1S/C19H15BrF4O7S/c1-4-19(2,3)18(26)30-10-7-8(5-6-9(10)20)17(25)31-15-11(21)13(23)16(32(27,28)29)14(24)12(15)22/h5-7H,4H2,1-3H3,(H,27,28,29)/p-1
InChIKeyXHOJKRXVWASSFG-UHFFFAOYSA-M
XLogP4.47
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.28
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-[4-bromo-3-(2,2-dimethylbutanoyloxy)benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-bromo-3-(2,2-dimethylbutanoyloxy)benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate?
The IUPAC name of 4-[4-bromo-3-(2,2-dimethylbutanoyloxy)benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate (CID 176607339) is 4-[4-bromo-3-(2,2-dimethylbutanoyloxy)benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate.
What is the SMILES notation for 4-[4-bromo-3-(2,2-dimethylbutanoyloxy)benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate?
The canonical SMILES for 4-[4-bromo-3-(2,2-dimethylbutanoyloxy)benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate is CCC(C)(C)C(=O)Oc1cc(C(=O)Oc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)ccc1Br.
What is the InChIKey of 4-[4-bromo-3-(2,2-dimethylbutanoyloxy)benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate?
The InChIKey is XHOJKRXVWASSFG-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H15BrF4O7S/c1-4-19(2,3)18(26)30-10-7-8(5-6-9(10)20)17(25)31-15-11(21)13(23)16(32(27,28)29)14(24)12(15)22/h5-7H,4H2,1-3H3,(H,27,28,29)/p-1.
What are the key properties of 4-[4-bromo-3-(2,2-dimethylbutanoyloxy)benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate?
4-[4-bromo-3-(2,2-dimethylbutanoyloxy)benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate has a molecular weight of 542.28 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-bromo-3-(2,2-dimethylbutanoyloxy)benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate is sourced from PubChem (CID 176607339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).